Study of lattice dynamic, electronic and mechanical properties of Half-Heusler RuCrP alloy

Abstract

A theoretical study of electronic, mechanical and dynamical properties of RuCrP alloy has been performed using the density functional theory based on the plane-wave basis set and pseudopotential method. The structural optimization plot confirms that the ferromagnetic phase is energetically more favorable among the other phases. The stability of the sample alloy was determined by calculating their cohesive energy as well as from the elastic constants. The elastic parameters displayed the mechanically anisotropic and ductile nature of the sample alloy. We also investigated the phonon dispersion curve and found that the phonon frequency modes were positive, indicating the dynamical stability of the compound. The observed optical phonon modes were a mixture of Raman and infrared active. Generalized gradient approximation (GGA) and GGA+U (U = Hubbard parameter) methods were adopted for calculation of actual ground state properties. In both the schemes, the sample material revealed its Half-metallic behavior. Moreover, the charge density plot predicted the covalent character of the sample alloy. As the Curie temperature (TC) of the studied material was found to be higher than room temperature; the material is suitable for spintronic applications.